[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate

C47H86NO7P — CID 138270467

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate (PubChem CID 138270467) has the molecular formula C47H86NO7P and a molecular weight of 808.18 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138270467
• Molecular Formula: C47H86NO7P
• Molecular Weight: 808.18 g/mol
• Exact Mass: 807.61
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,46H,3-5,7,9-11,13,15-16,21-24,26,28-45,48H2,1-2H3,(H,50,51)/b8-6-,14-12-,19-17-,20-18-,27-25-
• InChIKey: UFJFZSQIPVJHDR-XYOJIWJWSA-N
• XLogP: 13.75
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.18
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate (CID 138270467) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

The InChIKey is UFJFZSQIPVJHDR-XYOJIWJWSA-N. The full InChI is InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,46H,3-5,7,9-11,13,15-16,21-24,26,28-45,48H2,1-2H3,(H,50,51)/b8-6-,14-12-,19-17-,20-18-,27-25-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate has a molecular weight of 808.18 g/mol, XLogP of 13.75, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138270467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).